MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02419557

Type: Neutral
Formula: C₁₁H₁₅N₅O₃S

SMILES:

S(C)c1ncnc2n(cnc12)C1OC(CO)C(O)C1N

InChI:

InChI=1/C11H15N5O3S/c1-20-10-7-9(13-3-14-10)16(4-15-7)11-6(12)8(18)5(2-17)19-11/h3-6,8,11,17-18H,2,12H2,1H3/t5-,6+,8+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5317 kcal/mol

Physical Properties
Molecular Weight: 297.339 g/mol	logS: -2.1571	SlogP: -0.7784	Reactive groups: 0

Topological Properties
Globularity: 0.0777267	Sterimol/B1: 3.07787	Sterimol/B2: 3.411	Sterimol/B3: 3.5051
Sterimol/B4: 4.61301	Sterimol/L: 15.6288

Surface and Volume Properties
Accessible surface: 498.952	Positive charged surface: 363.586	Negative charged surface: 135.365	Volume: 255
Hydrophobic surface: 243.219	Hydrophilic surface: 255.733

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.